PubChemLite - Chembl3922920 (C27H29BrN3O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)/C=C/Br)O)OC4=CC=CC=C4

InChI

InChI=1S/C27H29BrN3O9P/c1-18(26(34)37-16-19-8-4-2-5-9-19)30-41(36,40-21-10-6-3-7-11-21)38-17-23-22(32)14-24(39-23)31-15-20(12-13-28)25(33)29-27(31)35/h2-13,15,18,22-24,32H,14,16-17H2,1H3,(H,30,36)(H,29,33,35)/b13-12+/t18-,22-,23+,24+,41?/m0/s1

InChIKey

FROKIRQRFMVARI-UIEAZXDGSA-N

Compound name

benzyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	650.08974	241.2
[M+Na]+	672.07168	243.6
[M-H]-	648.07518	249.6
[M+NH4]+	667.11628	240.8
[M+K]+	688.04562	235.5
[M+H-H2O]+	632.07972	233.6
[M+HCOO]-	694.08066	256.2
[M+CH3COO]-	708.09631	254.9
[M+Na-2H]-	670.05713	237.1
[M]+	649.08191	261.1
[M]-	649.08301	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.08974

241.2

[M+Na]+

672.07168

243.6

[M-H]-

648.07518

249.6

[M+NH4]+

667.11628

240.8

[M+K]+

688.04562

235.5

[M+H-H2O]+

632.07972

233.6

[M+HCOO]-

694.08066

256.2

[M+CH3COO]-

708.09631

254.9

[M+Na-2H]-

670.05713

237.1

[M]+

649.08191

261.1

[M]-

649.08301

261.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3922920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe